English 日本語简体中文繁體中文 한국어

✖

Menu

RCSB PDB PDBe BMRB Adv. Search Search help

Summary Geometry Related PDB entries

CT9

Summary

Name:	4-[5-(TRANS-4-AMINOCYCLOHEXYLAMINO)-3-ISOPROPYLPYRAZOLO[1,5-A]PYRIMIDIN-7-YLAMINO]-N,N-DIMETHYLBENZENESULFONAMIDE
Formula:	C23 H33 N7 O2 S
Formal charge:	0
Formula weight:	471.619 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	4-({5-[(trans-4-aminocyclohexyl)amino]-3-(1-methylethyl)pyrazolo[1,5-a]pyrimidin-7-yl}amino)-N,N-dimethylbenzenesulfonamide
OpenEye OEToolkits	1.5.0	4-[[5-[(4-aminocyclohexyl)amino]-3-propan-2-yl-pyrazolo[5,1-b]pyrimidin-7-yl]amino]-N,N-dimethyl-benzenesulfonamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=S(=O)(N(C)C)c1ccc(cc1)Nc2cc(nc3c(cnn23)C(C)C)NC4CCC(N)CC4
SMILES_CANONICAL	CACTVS	3.341	CC(C)c1cnn2c(Nc3ccc(cc3)[S](=O)(=O)N(C)C)cc(N[C@H]4CC[C@H](N)CC4)nc12
SMILES	CACTVS	3.341	CC(C)c1cnn2c(Nc3ccc(cc3)[S](=O)(=O)N(C)C)cc(N[CH]4CC[CH](N)CC4)nc12
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CC(C)c1cnn2c1nc(cc2Nc3ccc(cc3)S(=O)(=O)N(C)C)NC4CCC(CC4)N
SMILES	OpenEye OEToolkits	1.5.0	CC(C)c1cnn2c1nc(cc2Nc3ccc(cc3)S(=O)(=O)N(C)C)NC4CCC(CC4)N
InChI	InChI	1.03	InChI=1S/C23H33N7O2S/c1-15(2)20-14-25-30-22(27-18-9-11-19(12-10-18)33(31,32)29(3)4)13-21(28-23(20)30)26-17-7-5-16(24)6-8-17/h9-17,27H,5-8,24H2,1-4H3,(H,26,28)/t16-,17-
InChIKey	InChI	1.03	MDIWBYRNTPTYQI-QAQDUYKDSA-N

218853

PDB entries from 2024-04-24

PDB statistics

PDBj update info

Contact PDBj

numon